LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-468-gd830412228-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
  using 1 OpenMP thread(s) per MPI task
# DPD Ionic Fluid

variable    T           equal 1.0
variable    cut_DPD     equal 1.0
variable    seed        equal 165412
variable    lambda      equal 0.25
variable    cut_coul    equal 2.0

#-------------------------------------------------------------------------------
# Initialize LAMMPS run for 3-d periodic
#-------------------------------------------------------------------------------

units           lj
boundary        p p p # periodic at all axes
atom_style      full
dimension       3

bond_style      none
angle_style     none
dihedral_style  none
improper_style  none

newton          on
comm_modify     vel yes # store info of ghost atoms btw processors

#-------------------------------------------------------------------------------
# Box creation and configuration
#-------------------------------------------------------------------------------

# Define pair style and coefficients
pair_style      dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul}
pair_style      dpd/coul/slater/long 1 ${cut_DPD} ${seed} ${lambda} ${cut_coul}
pair_style      dpd/coul/slater/long 1 1 ${seed} ${lambda} ${cut_coul}
pair_style      dpd/coul/slater/long 1 1 165412 ${lambda} ${cut_coul}
pair_style      dpd/coul/slater/long 1 1 165412 0.25 ${cut_coul}
pair_style      dpd/coul/slater/long 1 1 165412 0.25 2

# Enable long range electrostatics solver
kspace_style    pppm 1e-04

read_data       data.dpd_coul_slater_long
Reading data file ...
  orthogonal box = (0 0 0) to (5 5 5)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  375 atoms
  reading velocities ...
  375 velocities
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     0 = max # of 1-2 neighbors
     0 = max # of 1-3 neighbors
     0 = max # of 1-4 neighbors
     1 = max # of special neighbors
  special bonds CPU = 0.001 seconds
  read_data CPU = 0.004 seconds

# Construct neighbors every steps
neighbor        1.0 bin
neigh_modify    every 1 delay 0 check yes

#-------------------------------------------------------------------------------
# Run the simulation
#-------------------------------------------------------------------------------

thermo_style    custom step temp press vol evdwl ecoul elong pe ke fnorm fmax
thermo_modify   norm no
thermo          100

timestep        0.01
run_style       verlet

fix             1        all      nve

run             1000
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
  G vector (1/distance) = 1.4828454
  grid = 20 20 20
  stencil order = 5
  estimated absolute RMS force accuracy = 7.7240141e-05
  estimated relative force accuracy = 7.7240141e-05
  using double precision KISS FFT
  3d grid and FFT values/proc = 24389 8000
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 3
  ghost atom cutoff = 3
  binsize = 1.5, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair dpd/coul/slater/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.359 | 8.359 | 8.359 Mbytes
   Step          Temp          Press          Volume         E_vdwl         E_coul         E_long         PotEng         KinEng         Fnorm           Fmax     
         0   0.9849949      69.242343      125            4673.0443     -3.2653869     -30.365103      4639.4138      552.58214      646.89929      65.851035    
       100   1.023885       69.716134      125            4676.9465     -4.9878506     -34.092864      4637.8658      574.39949      663.35845      94.350026    
       200   1.0286646      69.674249      125            4636.201      -4.6314926     -33.406897      4598.1626      577.08087      614.52805      62.295431    
       300   0.9745797      69.689534      125            4679.9157     -4.3964184     -30.560567      4644.9588      546.73921      603.46282      60.56253     
       400   0.99487931     69.17085       125            4678.0362     -4.9518269     -34.446596      4638.6378      558.12729      656.99738      88.090014    
       500   0.97732377     69.551562      125            4684.3709     -5.0851581     -33.863212      4645.4226      548.27864      647.12533      75.851935    
       600   0.95396337     68.358297      125            4706.824      -4.269168      -33.634096      4668.9207      535.17345      604.31276      63.41042     
       700   0.99397324     68.365109      125            4669.1062     -4.700146      -35.014001      4629.3921      557.61899      633.29262      74.300913    
       800   1.0157864      69.263686      125            4664.1398     -4.0142381     -34.372669      4625.7529      569.85616      595.81462      67.046561    
       900   0.9925779      70.008922      125            4652.3023     -2.7845751     -33.095293      4616.4224      556.8362       620.13154      82.785317    
      1000   0.97336501     68.973657      125            4688.8002     -5.5239266     -36.42345       4646.8529      546.05777      625.66451      64.948859    
Loop time of 0.755094 on 1 procs for 1000 steps with 375 atoms

Performance: 1144228.093 tau/day, 1324.338 timesteps/s, 496.627 katom-step/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.14421    | 0.14421    | 0.14421    |   0.0 | 19.10
Bond    | 3.8885e-05 | 3.8885e-05 | 3.8885e-05 |   0.0 |  0.01
Kspace  | 0.53292    | 0.53292    | 0.53292    |   0.0 | 70.58
Neigh   | 0.056741   | 0.056741   | 0.056741   |   0.0 |  7.51
Comm    | 0.017676   | 0.017676   | 0.017676   |   0.0 |  2.34
Output  | 0.00024925 | 0.00024925 | 0.00024925 |   0.0 |  0.03
Modify  | 0.0016688  | 0.0016688  | 0.0016688  |   0.0 |  0.22
Other   |            | 0.001588   |            |       |  0.21

Nlocal:            375 ave         375 max         375 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3570 ave        3570 max        3570 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          19729 ave       19729 max       19729 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 19729
Ave neighs/atom = 52.610667
Ave special neighs/atom = 0
Neighbor list builds = 66
Dangerous builds = 0

Total wall time: 0:00:00
